CID 72555394

C4H9BNO — CID 72555394

IUPAC—
SMILESCC1CN(C)[B]O1
InChIInChI=1S/C4H9BNO/c1-4-3-6(2)5-7-4/h4H,3H2,1-2H3
InChIKeyZCCOLZDLOMFJAE-UHFFFAOYSA-N
MW97.93 g/mol
LogP-0.13
Rot. Bonds

About CID 72555394

CID 72555394 (PubChem CID 72555394) has the molecular formula C4H9BNO and a molecular weight of 97.93 g/mol.

Molecular Properties

Compound NameCID 72555394
PubChem CID72555394
Molecular FormulaC4H9BNO
Molecular Weight97.93 g/mol
Exact Mass98.08
IUPAC Name—
SMILESCC1CN(C)[B]O1
InChIInChI=1S/C4H9BNO/c1-4-3-6(2)5-7-4/h4H,3H2,1-2H3
InChIKeyZCCOLZDLOMFJAE-UHFFFAOYSA-N
XLogP-0.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.93
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 72555394?
The IUPAC name of CID 72555394 (CID 72555394) is not available.
What is the SMILES notation for CID 72555394?
The canonical SMILES for CID 72555394 is CC1CN(C)[B]O1.
What is the InChIKey of CID 72555394?
The InChIKey is ZCCOLZDLOMFJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BNO/c1-4-3-6(2)5-7-4/h4H,3H2,1-2H3.
What are the key properties of CID 72555394?
CID 72555394 has a molecular weight of 97.93 g/mol, XLogP of -0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72555394 is sourced from PubChem (CID 72555394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).